(4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

C24H28N4O3 — CID 54649816

IUPAC(4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESCOc1ccc(C[C@H]2CCn3cc(nn3)COC[C@H](Cc3ccccc3)NC2=O)cc1
InChIInChI=1S/C24H28N4O3/c1-30-23-9-7-19(8-10-23)13-20-11-12-28-15-22(26-27-28)17-31-16-21(25-24(20)29)14-18-5-3-2-4-6-18/h2-10,15,20-21H,11-14,16-17H2,1H3,(H,25,29)/t20-,21+/m1/s1
InChIKeyDGLSYQHHAPLUOV-RTWAWAEBSA-N
MW420.51 g/mol
LogP2.79
Rot. Bonds5

About (4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one

(4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (PubChem CID 54649816) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.

Molecular Properties

Compound Name(4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
PubChem CID54649816
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
SMILESCOc1ccc(C[C@H]2CCn3cc(nn3)COC[C@H](Cc3ccccc3)NC2=O)cc1
InChIInChI=1S/C24H28N4O3/c1-30-23-9-7-19(8-10-23)13-20-11-12-28-15-22(26-27-28)17-31-16-21(25-24(20)29)14-18-5-3-2-4-6-18/h2-10,15,20-21H,11-14,16-17H2,1H3,(H,25,29)/t20-,21+/m1/s1
InChIKeyDGLSYQHHAPLUOV-RTWAWAEBSA-N
XLogP2.79
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The IUPAC name of (4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one (CID 54649816) is (4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one.
What is the SMILES notation for (4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The canonical SMILES for (4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is COc1ccc(C[C@H]2CCn3cc(nn3)COC[C@H](Cc3ccccc3)NC2=O)cc1.
What is the InChIKey of (4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
The InChIKey is DGLSYQHHAPLUOV-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-30-23-9-7-19(8-10-23)13-20-11-12-28-15-22(26-27-28)17-31-16-21(25-24(20)29)14-18-5-3-2-4-6-18/h2-10,15,20-21H,11-14,16-17H2,1H3,(H,25,29)/t20-,21+/m1/s1.
What are the key properties of (4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one?
(4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one has a molecular weight of 420.51 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-benzyl-4-[(4-methoxyphenyl)methyl]-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one is sourced from PubChem (CID 54649816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).